1 compounds in matrix
7 best compound-target hits listed
7 targets
• Combined reverse-docking score = 65% normalized docking-score estimator + 35% interaction-fingerprint component.
• When a native ligand exists for an experiment, the interaction-fingerprint component is driven by similarity to the native contact/H-bond pattern.
• When no native ligand exists, the interaction-fingerprint component falls back to contact richness within the experiment (normalized contacts and H-bonds).
Compounds × targets matrix
Each cell shows the best combined reverse-docking score found for that compound on that target. Blank cells mean no imported pose passed the current filters.
| Compound | Best | Mean | Targets | T04 | T05 | T07 | T08 | T10 | T11 | T13 |
|---|---|---|---|---|---|---|---|---|---|---|
|
Z147200608
[H]N([H])C(=O)Cc1csc(N([H])C(=O)c2c3ccccc3nn2[H])n1
|
0.941 | 0.847 | 7 | 0.81 | 0.83 | 0.81 | 0.83 | 0.94 | 0.84 | 0.88 |
Best compound-target hits
The score column is the combined reverse-docking score. The next two columns expose its components: normalized score-estimator and interaction fingerprint.
| Compound | Target | Experiment | Combined | Score part | IFP part | IFP mode | Metric | Dock score | Inter norm | Contacts | HB | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z147200608 [H]N([H])C(=O)Cc1csc(N([H])C(=O)c2c3ccccc3nn2[H])n1 |
T10 native IFP available |
T10 selection_import_t10 |
0.941 | 1.000 | 0.832 | native_similarity | final_rank_score | -29.9924 | -1.22635 | 16 | 11 | Pose |
| Z147200608 [H]N([H])C(=O)Cc1csc(N([H])C(=O)c2c3ccccc3nn2[H])n1 |
T13 native IFP available |
T13 selection_import_t13 |
0.880 | 1.000 | 0.656 | native_similarity | final_rank_score | -34.3345 | -1.32144 | 16 | 12 | Pose |
| Z147200608 [H]N([H])C(=O)Cc1csc(N([H])C(=O)c2c3ccccc3nn2[H])n1 |
T11 native IFP available |
T11 selection_import_t11 |
0.837 | 1.000 | 0.533 | native_similarity | final_rank_score | -19.4002 | -1.14756 | 13 | 7 | Pose |
| Z147200608 [H]N([H])C(=O)Cc1csc(N([H])C(=O)c2c3ccccc3nn2[H])n1 |
T08 native IFP available |
T08 selection_import_t08 |
0.827 | 1.000 | 0.505 | native_similarity | final_rank_score | -28.374 | -1.51283 | 15 | 8 | Pose |
| Z147200608 [H]N([H])C(=O)Cc1csc(N([H])C(=O)c2c3ccccc3nn2[H])n1 |
T05 native IFP available |
T05 selection_import_t05 |
0.825 | 1.000 | 0.501 | native_similarity | final_rank_score | -33.7785 | -1.34917 | 16 | 6 | Pose |
| Z147200608 [H]N([H])C(=O)Cc1csc(N([H])C(=O)c2c3ccccc3nn2[H])n1 |
T07 native IFP available |
T07 selection_import_t07 |
0.814 | 1.000 | 0.467 | native_similarity | final_rank_score | -22.5907 | -1.43373 | 12 | 12 | Pose |
| Z147200608 [H]N([H])C(=O)Cc1csc(N([H])C(=O)c2c3ccccc3nn2[H])n1 |
T04 native IFP available |
T04 selection_import_t04 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -23.1584 | -1.21566 | 12 | 7 | Pose |